CID 479088

Chembl45202

Structural Information

Molecular Formula
C17H20BrN5O5
SMILES
COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCC(=O)NCC(=O)O)Br
InChI
InChI=1S/C17H20BrN5O5/c1-27-11-5-9(4-10-7-22-17(20)23-16(10)19)6-12(15(11)18)28-3-2-13(24)21-8-14(25)26/h5-7H,2-4,8H2,1H3,(H,21,24)(H,25,26)(H4,19,20,22,23)
InChIKey
HYTDLSONLNVXKF-UHFFFAOYSA-N
Compound name
2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

453.0648 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.07208 190.6
[M+Na]+ 476.05402 198.1
[M-H]- 452.05752 195.0
[M+NH4]+ 471.09862 198.5
[M+K]+ 492.02796 186.2
[M+H-H2O]+ 436.06206 185.0
[M+HCOO]- 498.06300 208.0
[M+CH3COO]- 512.07865 232.2
[M+Na-2H]- 474.03947 191.7
[M]+ 453.06425 209.8
[M]- 453.06535 209.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe